3-[benzyl(ethyl)amino]-4-oxobutanoic acid

C13H17NO3 — CID 142656024

IUPAC3-[benzyl(ethyl)amino]-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1)C(C=O)CC(=O)O
InChIInChI=1S/C13H17NO3/c1-2-14(12(10-15)8-13(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,16,17)
InChIKeyZNSRVZWFZRCPAK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.55
Rot. Bonds7

About 3-[benzyl(ethyl)amino]-4-oxobutanoic acid

3-[benzyl(ethyl)amino]-4-oxobutanoic acid (PubChem CID 142656024) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-oxobutanoic acid
PubChem CID142656024
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[benzyl(ethyl)amino]-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1)C(C=O)CC(=O)O
InChIInChI=1S/C13H17NO3/c1-2-14(12(10-15)8-13(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,16,17)
InChIKeyZNSRVZWFZRCPAK-UHFFFAOYSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid
CID 90942875
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
3-[benzyl(ethyl)amino]-2-methylbutanoic acid
CID 79406218
(2S)-2-(dibenzylamino)-5-methylhexanal
CID 11461035
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 140983317
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-oxobutanoic acid (CID 142656024) is 3-[benzyl(ethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-oxobutanoic acid is CCN(Cc1ccccc1)C(C=O)CC(=O)O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-oxobutanoic acid?
The InChIKey is ZNSRVZWFZRCPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-14(12(10-15)8-13(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[benzyl(ethyl)amino]-4-oxobutanoic acid?
3-[benzyl(ethyl)amino]-4-oxobutanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 142656024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).